tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate

C15H24N2O3 — CID 166854624

IUPACtert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate
SMILES[H]/N=C1\C=CC(=O)C(CCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)17-9-5-4-6-11-10-12(16)7-8-13(11)18/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,17,19)/b16-12+
InChIKeyPJYWVMBEBNIBNV-FOWTUZBSSA-N
MW280.37 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate

tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate (PubChem CID 166854624) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate
PubChem CID166854624
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nametert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate
SMILES[H]/N=C1\C=CC(=O)C(CCCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)17-9-5-4-6-11-10-12(16)7-8-13(11)18/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,17,19)/b16-12+
InChIKeyPJYWVMBEBNIBNV-FOWTUZBSSA-N
XLogP2.85
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate (CID 166854624) is tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate is [H]/N=C1\C=CC(=O)C(CCCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate?
The InChIKey is PJYWVMBEBNIBNV-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-15(2,3)20-14(19)17-9-5-4-6-11-10-12(16)7-8-13(11)18/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,17,19)/b16-12+.
What are the key properties of tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate?
tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate has a molecular weight of 280.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate is sourced from PubChem (CID 166854624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).